Information card for entry 7241092

Structure parameters

• Formula: C7 H11 Cl N2 O S
• Calculated formula: C7 H11 Cl N2 O S
• SMILES: [Cl-].S1c2n(cc[n+]2C)C[C@@H](O)C1
• Title of publication: 2-Mercaptoimidazolium halides: structural diversity, stability and spontaneous racemisation
• Authors of publication: Braun, Doris Elfriede; Lampl, Martin; Kahlenberg, Volker; Wurst, Klaus; Schottenberger, Herwig; Hummel, Michael; Griesser, Ulrich J.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 17.196 ± 0.0008 Å
• b: 8.4197 ± 0.0005 Å
• c: 6.6408 ± 0.0003 Å
• α: 90°
• β: 95.281 ± 0.004°
• γ: 90°
• Cell volume: 957.41 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No